Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680403034X/hg6115sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680403034X/hg6115Isup2.hkl |
CCDC reference: 217877
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.010 Å
- Disorder in solvent or counterion
- R factor = 0.034
- wR factor = 0.080
- Data-to-parameter ratio = 14.1
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature 293 PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature .... 293 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.09 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.79 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C33' PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for S1 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 20.00 Perc. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 51.00 A 3 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: XSCANS in SHELXTL (Bruker, 1997); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XSCANS and PLATON (Spek, 2004); software used to prepare material for publication: XSCANS.
[Re(CO)2(C18H15P)(C11H9N2O2)]·0.5C2H6OS | F(000) = 2936 |
Mr = 744.77 | Dx = 1.629 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 45 reflections |
a = 17.336 (2) Å | θ = 1.9–17.6° |
b = 16.5870 (19) Å | µ = 4.13 mm−1 |
c = 21.125 (3) Å | T = 293 K |
β = 91.127 (10)° | Block, yellow |
V = 6073.4 (13) Å3 | 0.5 × 0.4 × 0.3 mm |
Z = 8 |
Bruker P4 diffractometer | 8772 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.025 |
Graphite monochromator | θmax = 25.0°, θmin = 1.9° |
2θ/ω scans | h = −1→20 |
Absorption correction: empirical (using intensity measurements) ψ scan (XSCANS in SHELXTL; Bruker, 1997) | k = −19→1 |
Tmin = 0.152, Tmax = 0.290 | l = −25→25 |
12608 measured reflections | 3 standard reflections every 97 reflections |
10614 independent reflections | intensity decay: none |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.034 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.080 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0327P)2 + 7.9122P] where P = (Fo2 + 2Fc2)/3 |
10614 reflections | (Δ/σ)max = 0.001 |
751 parameters | Δρmax = 1.08 e Å−3 |
0 restraints | Δρmin = −1.23 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.250 0.012 0.556 211.1 33.9 2 0.750 - 0.012 0.444 211.3 33.2 3 0.685 0.129 0.166 12.1 0.5 4 0.250 0.488 0.056 211.2 33.9 5 0.750 0.512 - 0.056 211.1 32.5 6 0.685 0.370 0.666 12.1 0.2 7 0.315 0.629 0.334 12.1 0.3 8 0.315 0.870 0.834 12.1 0.1 _platon_squeeze_details 'SQUEEZE/PLATON (Sluis & Spek, 1990; Spek, 2003)' Sluis, P. v. d. & Spek, A. L. (1990). Acta Cryst. A46, 194–201. Spek, A. L. (2003). J. Appl. Cryst. 36, 7–13. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Re1 | 0.497102 (11) | 0.157285 (12) | 0.845424 (9) | 0.03180 (6) | |
O1 | 0.4995 (3) | 0.1991 (3) | 0.70465 (18) | 0.0593 (11) | |
O2 | 0.3616 (2) | 0.0433 (3) | 0.8229 (2) | 0.0601 (11) | |
O3 | 0.59861 (19) | 0.2174 (2) | 0.87985 (15) | 0.0351 (8) | |
N1 | 0.5064 (2) | 0.1260 (2) | 0.94649 (19) | 0.0348 (9) | |
N2 | 0.5885 (2) | 0.0683 (2) | 0.84075 (19) | 0.0356 (10) | |
Re1' | 0.908351 (12) | 0.184678 (12) | 0.827974 (9) | 0.03513 (7) | |
C2' | 0.9924 (3) | 0.1542 (3) | 0.7794 (3) | 0.0463 (13) | |
C1' | 0.9094 (3) | 0.0786 (4) | 0.8588 (3) | 0.0458 (14) | |
O2' | 1.0430 (3) | 0.1373 (3) | 0.7455 (2) | 0.0694 (13) | |
O1' | 0.9120 (3) | 0.0109 (3) | 0.8741 (2) | 0.0738 (14) | |
O3' | 0.80578 (19) | 0.2363 (2) | 0.86476 (15) | 0.0359 (8) | |
N1' | 0.8989 (2) | 0.3052 (3) | 0.7847 (2) | 0.0389 (10) | |
C11' | 0.9546 (4) | 0.3495 (4) | 0.7587 (3) | 0.0520 (15) | |
H11' | 1.0043 | 0.3287 | 0.7571 | 0.070* | |
C12' | 0.9400 (4) | 0.4248 (4) | 0.7345 (3) | 0.0674 (19) | |
H12' | 0.9796 | 0.4549 | 0.7171 | 0.080* | |
C13' | 0.8674 (5) | 0.4548 (4) | 0.7361 (4) | 0.074 (2) | |
H13' | 0.8569 | 0.5062 | 0.7205 | 0.100* | |
C14' | 0.8088 (4) | 0.4088 (4) | 0.7611 (3) | 0.0559 (16) | |
H14' | 0.7585 | 0.4282 | 0.7616 | 0.070* | |
C15' | 0.8265 (3) | 0.3337 (3) | 0.7852 (2) | 0.0399 (12) | |
C3' | 0.7702 (3) | 0.2730 (3) | 0.8128 (2) | 0.0364 (12) | |
N2' | 0.8192 (3) | 0.1593 (3) | 0.75786 (19) | 0.0389 (10) | |
C21' | 0.8170 (4) | 0.0999 (4) | 0.7143 (3) | 0.0535 (15) | |
H21' | 0.8594 | 0.0659 | 0.7110 | 0.084* | |
C22' | 0.7546 (4) | 0.0877 (4) | 0.6749 (3) | 0.0679 (19) | |
H22' | 0.7544 | 0.0460 | 0.6454 | 0.098* | |
C23' | 0.6921 (4) | 0.1384 (5) | 0.6796 (3) | 0.070 (2) | |
H23' | 0.6487 | 0.1307 | 0.6538 | 0.077* | |
C24' | 0.6942 (3) | 0.2003 (4) | 0.7227 (3) | 0.0536 (15) | |
H24' | 0.6530 | 0.2359 | 0.7255 | 0.042* | |
C25' | 0.7585 (3) | 0.2088 (3) | 0.7620 (2) | 0.0393 (12) | |
O4' | 0.7027 (2) | 0.3146 (2) | 0.82666 (19) | 0.0445 (9) | |
H4O' | 0.6728 | 0.2842 | 0.8445 | 0.053* | |
P1' | 0.98688 (8) | 0.22460 (9) | 0.91591 (7) | 0.0396 (3) | |
P1 | 0.41811 (8) | 0.27077 (8) | 0.86431 (6) | 0.0350 (3) | |
C31 | 0.4661 (3) | 0.3676 (3) | 0.8527 (3) | 0.0408 (12) | |
C32 | 0.5283 (3) | 0.3727 (3) | 0.8118 (3) | 0.0463 (14) | |
H32 | 0.5435 | 0.3270 | 0.7898 | 0.059* | |
C33 | 0.5674 (4) | 0.4439 (4) | 0.8034 (3) | 0.0592 (17) | |
H33 | 0.6082 | 0.4463 | 0.7756 | 0.065* | |
C34 | 0.5460 (4) | 0.5115 (4) | 0.8363 (4) | 0.068 (2) | |
H34 | 0.5730 | 0.5595 | 0.8313 | 0.073* | |
C35 | 0.4845 (4) | 0.5079 (4) | 0.8767 (4) | 0.072 (2) | |
H35 | 0.4696 | 0.5537 | 0.8987 | 0.087* | |
C36 | 0.4454 (4) | 0.4371 (3) | 0.8843 (3) | 0.0545 (15) | |
H36 | 0.4038 | 0.4356 | 0.9114 | 0.069* | |
C41 | 0.3884 (3) | 0.2780 (3) | 0.9467 (2) | 0.0418 (13) | |
C42 | 0.4446 (4) | 0.2974 (3) | 0.9917 (3) | 0.0540 (15) | |
H42 | 0.4936 | 0.3127 | 0.9792 | 0.086* | |
C43 | 0.4277 (5) | 0.2940 (4) | 1.0556 (3) | 0.077 (2) | |
H43 | 0.4656 | 0.3067 | 1.0857 | 0.141* | |
C44 | 0.3549 (6) | 0.2719 (5) | 1.0750 (3) | 0.087 (3) | |
H44 | 0.3432 | 0.2709 | 1.1177 | 0.157* | |
C45 | 0.3015 (5) | 0.2521 (5) | 1.0308 (4) | 0.088 (3) | |
H45 | 0.2532 | 0.2352 | 1.0436 | 0.100* | |
C46 | 0.3163 (4) | 0.2561 (4) | 0.9671 (3) | 0.0623 (17) | |
H46 | 0.2775 | 0.2439 | 0.9376 | 0.071* | |
C51 | 0.3285 (3) | 0.2840 (3) | 0.8190 (2) | 0.0415 (13) | |
C52 | 0.3101 (3) | 0.2341 (4) | 0.7673 (3) | 0.0503 (15) | |
H52 | 0.3441 | 0.1932 | 0.7567 | 0.063* | |
C53 | 0.2425 (4) | 0.2438 (4) | 0.7315 (3) | 0.0607 (17) | |
H53 | 0.2314 | 0.2093 | 0.6978 | 0.069* | |
C54 | 0.1930 (4) | 0.3043 (4) | 0.7462 (3) | 0.0637 (18) | |
H54 | 0.1477 | 0.3111 | 0.7226 | 0.056* | |
C56 | 0.2758 (3) | 0.3453 (4) | 0.8322 (3) | 0.0511 (15) | |
H56 | 0.2860 | 0.3796 | 0.8661 | 0.069* | |
C42' | 1.0976 (4) | 0.3509 (4) | 0.9303 (3) | 0.0611 (17) | |
H42' | 1.1349 | 0.3115 | 0.9376 | 0.075* | |
S1 | 0.6967 (3) | 0.4589 (3) | 0.98159 (16) | 0.1643 (15) | |
C36' | 1.1294 (3) | 0.1624 (4) | 0.8821 (3) | 0.0516 (15) | |
H36' | 1.1247 | 0.1967 | 0.8474 | 0.060* | |
O4 | 0.7019 (2) | 0.1893 (2) | 0.94942 (16) | 0.0429 (9) | |
H4O | 0.7353 | 0.1962 | 0.9230 | 0.059* | |
C2 | 0.4128 (3) | 0.0890 (3) | 0.8297 (3) | 0.0415 (13) | |
C15 | 0.5780 (3) | 0.1369 (3) | 0.9704 (2) | 0.0378 (12) | |
C3 | 0.6350 (3) | 0.1611 (3) | 0.9196 (2) | 0.0367 (12) | |
C21 | 0.5922 (3) | 0.0022 (3) | 0.8041 (2) | 0.0440 (13) | |
H21 | 0.5511 | −0.0097 | 0.7768 | 0.067* | |
C22 | 0.6553 (4) | −0.0483 (4) | 0.8061 (3) | 0.0550 (16) | |
H22 | 0.6566 | −0.0939 | 0.7806 | 0.083* | |
C23 | 0.7167 (3) | −0.0304 (4) | 0.8462 (3) | 0.0551 (16) | |
H23 | 0.7601 | −0.0633 | 0.8479 | 0.059* | |
C24 | 0.7121 (3) | 0.0368 (3) | 0.8834 (3) | 0.0458 (13) | |
H24 | 0.7525 | 0.0496 | 0.9112 | 0.053* | |
C25 | 0.6486 (3) | 0.0852 (3) | 0.8799 (2) | 0.0351 (11) | |
C51' | 0.9412 (3) | 0.2221 (4) | 0.9936 (3) | 0.0458 (13) | |
C13 | 0.5369 (4) | 0.0994 (4) | 1.0727 (3) | 0.0592 (17) | |
H13 | 0.5469 | 0.0909 | 1.1156 | 0.097* | |
O5 | 0.7059 (3) | 0.5011 (4) | 1.0425 (2) | 0.0900 (17) | |
C46' | 0.9669 (5) | 0.3891 (4) | 0.9072 (3) | 0.0679 (19) | |
H46' | 0.9156 | 0.3756 | 0.8991 | 0.102* | |
C31' | 1.0738 (3) | 0.1628 (3) | 0.9282 (3) | 0.0445 (13) | |
C44' | 1.0632 (7) | 0.4902 (5) | 0.9223 (4) | 0.094 (3) | |
H44' | 1.0774 | 0.5442 | 0.9243 | 0.121* | |
C35' | 1.1918 (4) | 0.1111 (4) | 0.8876 (3) | 0.0642 (18) | |
H35' | 1.2295 | 0.1115 | 0.8568 | 0.062* | |
C14 | 0.5966 (4) | 0.1240 (4) | 1.0333 (3) | 0.0510 (15) | |
H14 | 0.6466 | 0.1314 | 1.0489 | 0.076* | |
C12 | 0.4643 (4) | 0.0879 (4) | 1.0484 (3) | 0.0543 (16) | |
H12 | 0.4246 | 0.0711 | 1.0743 | 0.082* | |
C55 | 0.2100 (4) | 0.3565 (4) | 0.7970 (3) | 0.0602 (17) | |
H55 | 0.1765 | 0.3984 | 0.8065 | 0.064* | |
C11 | 0.4507 (3) | 0.1014 (3) | 0.9852 (3) | 0.0448 (13) | |
H11 | 0.4013 | 0.0933 | 0.9685 | 0.064* | |
C41' | 1.0215 (4) | 0.3288 (4) | 0.9172 (3) | 0.0484 (14) | |
C53' | 0.9363 (6) | 0.2629 (5) | 1.1027 (3) | 0.088 (3) | |
H53' | 0.9574 | 0.2916 | 1.1366 | 0.139* | |
C43' | 1.1177 (5) | 0.4320 (6) | 0.9325 (4) | 0.089 (3) | |
H43' | 1.1687 | 0.4467 | 0.9409 | 0.096* | |
C32' | 1.0808 (4) | 0.1104 (5) | 0.9787 (3) | 0.077 (2) | |
H32' | 1.0434 | 0.1092 | 1.0097 | 0.082* | |
C52' | 0.9718 (5) | 0.2656 (5) | 1.0449 (3) | 0.078 (2) | |
H52' | 1.0161 | 0.2964 | 1.0400 | 0.112* | |
C34' | 1.1987 (5) | 0.0601 (5) | 0.9375 (5) | 0.091 (3) | |
H34' | 1.2409 | 0.0255 | 0.9407 | 0.082* | |
C54' | 0.8718 (5) | 0.2197 (5) | 1.1109 (3) | 0.082 (2) | |
H54' | 0.8482 | 0.2190 | 1.1500 | 0.117* | |
C55' | 0.8414 (4) | 0.1770 (5) | 1.0618 (3) | 0.077 (2) | |
H55' | 0.7971 | 0.1464 | 1.0674 | 0.075* | |
C56' | 0.8761 (4) | 0.1788 (4) | 1.0032 (3) | 0.0632 (18) | |
H56' | 0.8543 | 0.1497 | 0.9697 | 0.075* | |
C33' | 1.1445 (5) | 0.0592 (6) | 0.9827 (5) | 0.112 (3) | |
H33' | 1.1497 | 0.0241 | 1.0168 | 0.110* | |
C45' | 0.9893 (6) | 0.4704 (5) | 0.9095 (4) | 0.092 (3) | |
H45' | 0.9529 | 0.5107 | 0.9022 | 0.159* | |
C1 | 0.4989 (3) | 0.1829 (3) | 0.7592 (3) | 0.0410 (12) | |
C4A | 0.6372 (9) | 0.3910 (10) | 0.9779 (8) | 0.108 (7) | 0.573 (12) |
H4AA | 0.5863 | 0.4136 | 0.9742 | 0.162* | 0.573 (12) |
H4AB | 0.6410 | 0.3587 | 1.0156 | 0.162* | 0.573 (12) |
H4AC | 0.6469 | 0.3579 | 0.9416 | 0.162* | 0.573 (12) |
C5 | 0.7734 (10) | 0.3804 (10) | 0.9858 (9) | 0.269 (11) | |
H5A | 0.7653 | 0.3463 | 1.0218 | 0.404* | |
H5B | 0.8230 | 0.4059 | 0.9899 | 0.404* | |
H5C | 0.7716 | 0.3485 | 0.9479 | 0.404* | |
C4 | 0.7367 (13) | 0.4913 (15) | 0.9216 (7) | 0.107 (9) | 0.427 (12) |
H4A | 0.7084 | 0.5368 | 0.9053 | 0.160* | 0.427 (12) |
H4B | 0.7378 | 0.4497 | 0.8901 | 0.160* | 0.427 (12) |
H4C | 0.7884 | 0.5075 | 0.9324 | 0.160* | 0.427 (12) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Re1 | 0.03111 (11) | 0.03501 (11) | 0.02937 (11) | 0.00027 (8) | 0.00320 (8) | 0.00043 (8) |
O1 | 0.070 (3) | 0.074 (3) | 0.034 (2) | −0.004 (2) | 0.001 (2) | 0.007 (2) |
O2 | 0.044 (2) | 0.058 (3) | 0.079 (3) | −0.011 (2) | 0.006 (2) | −0.012 (2) |
O3 | 0.037 (2) | 0.0380 (18) | 0.0298 (17) | −0.0050 (16) | −0.0022 (15) | 0.0037 (15) |
N1 | 0.039 (2) | 0.030 (2) | 0.036 (2) | 0.0003 (19) | 0.0102 (19) | 0.0013 (18) |
N2 | 0.036 (2) | 0.040 (2) | 0.031 (2) | −0.0020 (19) | 0.0037 (19) | 0.0026 (18) |
Re1' | 0.03347 (12) | 0.03871 (12) | 0.03335 (11) | 0.00011 (9) | 0.00437 (9) | 0.00029 (9) |
C2' | 0.044 (3) | 0.049 (3) | 0.046 (3) | 0.005 (3) | 0.001 (3) | 0.003 (3) |
C1' | 0.033 (3) | 0.056 (4) | 0.048 (3) | 0.006 (3) | 0.005 (2) | 0.005 (3) |
O2' | 0.062 (3) | 0.090 (3) | 0.057 (3) | 0.015 (3) | 0.022 (2) | −0.008 (2) |
O1' | 0.082 (3) | 0.047 (3) | 0.093 (4) | 0.006 (2) | 0.015 (3) | 0.020 (2) |
O3' | 0.0353 (19) | 0.041 (2) | 0.0312 (17) | 0.0002 (15) | 0.0016 (15) | 0.0019 (15) |
N1' | 0.034 (2) | 0.041 (2) | 0.042 (3) | −0.005 (2) | 0.006 (2) | 0.004 (2) |
C11' | 0.047 (4) | 0.056 (4) | 0.053 (4) | −0.010 (3) | 0.007 (3) | 0.005 (3) |
C12' | 0.062 (5) | 0.066 (5) | 0.075 (5) | −0.021 (4) | 0.013 (4) | 0.019 (4) |
C13' | 0.084 (5) | 0.049 (4) | 0.089 (5) | −0.015 (4) | 0.009 (4) | 0.021 (4) |
C14' | 0.051 (4) | 0.050 (4) | 0.067 (4) | 0.003 (3) | 0.004 (3) | 0.013 (3) |
C15' | 0.037 (3) | 0.049 (3) | 0.034 (3) | 0.000 (2) | 0.002 (2) | 0.005 (2) |
C3' | 0.030 (3) | 0.039 (3) | 0.040 (3) | 0.002 (2) | 0.005 (2) | 0.003 (2) |
N2' | 0.045 (3) | 0.042 (2) | 0.030 (2) | −0.003 (2) | 0.0030 (19) | −0.0022 (19) |
C21' | 0.065 (4) | 0.050 (3) | 0.046 (3) | −0.004 (3) | 0.000 (3) | −0.002 (3) |
C22' | 0.078 (5) | 0.073 (5) | 0.053 (4) | −0.017 (4) | 0.001 (4) | −0.013 (3) |
C23' | 0.057 (4) | 0.095 (6) | 0.059 (4) | −0.020 (4) | −0.013 (3) | −0.013 (4) |
C24' | 0.041 (3) | 0.067 (4) | 0.052 (4) | −0.003 (3) | −0.003 (3) | 0.008 (3) |
C25' | 0.035 (3) | 0.047 (3) | 0.036 (3) | −0.006 (2) | 0.003 (2) | 0.007 (2) |
O4' | 0.034 (2) | 0.045 (2) | 0.055 (2) | 0.0038 (17) | 0.0096 (18) | 0.0077 (18) |
P1' | 0.0366 (8) | 0.0465 (8) | 0.0360 (7) | 0.0004 (6) | 0.0032 (6) | −0.0002 (6) |
P1 | 0.0355 (7) | 0.0361 (7) | 0.0335 (7) | 0.0005 (6) | 0.0028 (6) | 0.0003 (5) |
C31 | 0.035 (3) | 0.038 (3) | 0.049 (3) | −0.001 (2) | −0.005 (2) | 0.006 (2) |
C32 | 0.040 (3) | 0.045 (3) | 0.053 (3) | 0.005 (3) | 0.001 (3) | 0.014 (3) |
C33 | 0.045 (4) | 0.046 (4) | 0.086 (5) | 0.003 (3) | 0.002 (3) | 0.023 (3) |
C34 | 0.054 (4) | 0.043 (4) | 0.105 (6) | −0.010 (3) | −0.023 (4) | 0.019 (4) |
C35 | 0.067 (5) | 0.044 (4) | 0.105 (6) | −0.009 (3) | −0.003 (4) | −0.006 (4) |
C36 | 0.049 (4) | 0.042 (3) | 0.073 (4) | 0.001 (3) | 0.004 (3) | −0.002 (3) |
C41 | 0.046 (3) | 0.041 (3) | 0.038 (3) | 0.003 (3) | 0.006 (3) | −0.005 (2) |
C42 | 0.068 (4) | 0.048 (3) | 0.046 (3) | −0.004 (3) | −0.005 (3) | −0.005 (3) |
C43 | 0.123 (7) | 0.064 (5) | 0.043 (4) | −0.001 (5) | −0.011 (4) | −0.006 (3) |
C44 | 0.133 (8) | 0.090 (6) | 0.040 (4) | 0.016 (6) | 0.021 (5) | 0.002 (4) |
C45 | 0.089 (6) | 0.114 (7) | 0.062 (5) | 0.015 (5) | 0.041 (5) | 0.012 (5) |
C46 | 0.051 (4) | 0.085 (5) | 0.052 (4) | −0.001 (3) | 0.016 (3) | 0.006 (3) |
C51 | 0.041 (3) | 0.044 (3) | 0.039 (3) | 0.005 (3) | 0.003 (2) | 0.008 (2) |
C52 | 0.044 (3) | 0.060 (4) | 0.047 (3) | 0.005 (3) | −0.004 (3) | −0.001 (3) |
C53 | 0.050 (4) | 0.082 (5) | 0.050 (4) | −0.003 (4) | −0.004 (3) | −0.002 (3) |
C54 | 0.036 (3) | 0.093 (5) | 0.062 (4) | 0.000 (3) | −0.004 (3) | 0.024 (4) |
C56 | 0.049 (4) | 0.059 (4) | 0.045 (3) | 0.006 (3) | 0.001 (3) | 0.005 (3) |
C42' | 0.056 (4) | 0.062 (4) | 0.066 (4) | −0.009 (3) | 0.009 (3) | −0.017 (3) |
S1 | 0.192 (4) | 0.195 (4) | 0.105 (2) | −0.031 (3) | −0.008 (2) | −0.055 (2) |
C36' | 0.041 (3) | 0.064 (4) | 0.050 (3) | −0.008 (3) | −0.001 (3) | 0.001 (3) |
O4 | 0.040 (2) | 0.057 (2) | 0.0326 (19) | −0.0096 (18) | −0.0014 (16) | 0.0001 (17) |
C2 | 0.038 (3) | 0.042 (3) | 0.045 (3) | 0.007 (3) | 0.004 (2) | −0.004 (2) |
C15 | 0.044 (3) | 0.037 (3) | 0.033 (3) | 0.002 (2) | 0.004 (2) | 0.002 (2) |
C3 | 0.036 (3) | 0.041 (3) | 0.033 (3) | −0.003 (2) | −0.001 (2) | 0.002 (2) |
C21 | 0.048 (3) | 0.046 (3) | 0.037 (3) | −0.001 (3) | 0.008 (2) | −0.005 (2) |
C22 | 0.062 (4) | 0.047 (3) | 0.057 (4) | 0.006 (3) | 0.018 (3) | −0.010 (3) |
C23 | 0.039 (3) | 0.060 (4) | 0.067 (4) | 0.016 (3) | 0.006 (3) | 0.000 (3) |
C24 | 0.033 (3) | 0.053 (3) | 0.052 (3) | 0.006 (3) | 0.003 (3) | 0.002 (3) |
C25 | 0.038 (3) | 0.039 (3) | 0.029 (3) | −0.002 (2) | 0.007 (2) | 0.006 (2) |
C51' | 0.043 (3) | 0.057 (3) | 0.038 (3) | −0.001 (3) | 0.003 (3) | 0.003 (3) |
C13 | 0.077 (5) | 0.065 (4) | 0.036 (3) | 0.004 (4) | 0.013 (3) | 0.013 (3) |
O5 | 0.083 (4) | 0.112 (4) | 0.075 (3) | 0.012 (3) | 0.001 (3) | −0.035 (3) |
C46' | 0.084 (5) | 0.060 (4) | 0.060 (4) | −0.002 (4) | −0.008 (4) | −0.010 (3) |
C31' | 0.041 (3) | 0.048 (3) | 0.045 (3) | 0.004 (3) | −0.002 (3) | −0.001 (3) |
C44' | 0.142 (9) | 0.060 (5) | 0.082 (6) | −0.030 (6) | 0.024 (6) | −0.011 (4) |
C35' | 0.042 (4) | 0.074 (5) | 0.077 (5) | 0.002 (3) | 0.009 (3) | −0.012 (4) |
C14 | 0.057 (4) | 0.062 (4) | 0.035 (3) | 0.002 (3) | −0.001 (3) | 0.005 (3) |
C12 | 0.062 (4) | 0.057 (4) | 0.044 (3) | −0.001 (3) | 0.021 (3) | 0.009 (3) |
C55 | 0.045 (4) | 0.068 (4) | 0.068 (4) | 0.013 (3) | 0.007 (3) | 0.015 (4) |
C11 | 0.045 (3) | 0.044 (3) | 0.046 (3) | −0.001 (3) | 0.015 (3) | 0.006 (2) |
C41' | 0.056 (4) | 0.053 (4) | 0.037 (3) | −0.007 (3) | 0.002 (3) | −0.003 (3) |
C53' | 0.120 (7) | 0.106 (6) | 0.039 (4) | −0.022 (6) | 0.013 (4) | −0.014 (4) |
C43' | 0.076 (6) | 0.093 (6) | 0.098 (6) | −0.042 (5) | 0.020 (5) | −0.032 (5) |
C32' | 0.063 (5) | 0.096 (6) | 0.073 (5) | 0.023 (4) | 0.013 (4) | 0.028 (4) |
C52' | 0.094 (6) | 0.098 (6) | 0.042 (4) | −0.029 (5) | 0.014 (4) | −0.017 (4) |
C34' | 0.061 (5) | 0.081 (5) | 0.129 (8) | 0.028 (4) | 0.009 (5) | 0.025 (5) |
C54' | 0.098 (6) | 0.113 (7) | 0.036 (4) | 0.015 (5) | 0.020 (4) | 0.004 (4) |
C55' | 0.054 (4) | 0.126 (7) | 0.051 (4) | −0.006 (4) | 0.017 (3) | 0.016 (4) |
C56' | 0.055 (4) | 0.092 (5) | 0.042 (3) | −0.010 (4) | 0.003 (3) | 0.006 (3) |
C33' | 0.092 (7) | 0.126 (8) | 0.118 (7) | 0.050 (6) | 0.023 (6) | 0.060 (6) |
C45' | 0.140 (9) | 0.055 (5) | 0.079 (5) | 0.007 (5) | −0.013 (6) | −0.012 (4) |
C1 | 0.040 (3) | 0.043 (3) | 0.040 (3) | −0.001 (2) | 0.001 (2) | −0.006 (2) |
C4A | 0.095 (12) | 0.109 (13) | 0.120 (13) | −0.046 (10) | 0.016 (10) | −0.047 (11) |
C5 | 0.24 (2) | 0.248 (19) | 0.32 (2) | 0.104 (16) | −0.057 (17) | −0.186 (19) |
C4 | 0.122 (18) | 0.16 (2) | 0.035 (9) | −0.013 (16) | 0.019 (10) | −0.015 (11) |
Re1—C1 | 1.871 (5) | C52—C53 | 1.391 (8) |
Re1—C2 | 1.874 (6) | C52—H52 | 0.9300 |
Re1—O3 | 2.137 (3) | C53—C54 | 1.360 (9) |
Re1—N2 | 2.169 (4) | C53—H53 | 0.9300 |
Re1—N1 | 2.200 (4) | C54—C55 | 1.405 (10) |
Re1—P1 | 2.3662 (14) | C54—H54 | 0.9300 |
O1—C1 | 1.184 (6) | C56—C55 | 1.362 (8) |
O2—C2 | 1.173 (6) | C56—H56 | 0.9300 |
O3—C3 | 1.398 (6) | C42'—C43' | 1.391 (10) |
N1—C11 | 1.340 (6) | C42'—C41' | 1.390 (8) |
N1—C15 | 1.343 (7) | C42'—H42' | 0.9300 |
N2—C21 | 1.344 (6) | S1—O5 | 1.471 (5) |
N2—C25 | 1.347 (6) | S1—C4A | 1.529 (13) |
Re1'—C2' | 1.869 (6) | S1—C4 | 1.551 (18) |
Re1'—C1' | 1.877 (6) | S1—C5 | 1.863 (15) |
Re1'—O3' | 2.134 (3) | C36'—C35' | 1.381 (9) |
Re1'—N2' | 2.161 (4) | C36'—C31' | 1.384 (8) |
Re1'—N1' | 2.204 (4) | C36'—H36' | 0.9300 |
Re1'—P1' | 2.3756 (15) | O4—C3 | 1.391 (6) |
C2'—O2' | 1.177 (7) | O4—H4O | 0.8200 |
C1'—O1' | 1.169 (7) | C15—C14 | 1.378 (7) |
O3'—C3' | 1.388 (6) | C15—C3 | 1.525 (7) |
N1'—C11' | 1.338 (7) | C3—C25 | 1.533 (7) |
N1'—C15' | 1.341 (7) | C21—C22 | 1.379 (8) |
C11'—C12' | 1.371 (9) | C21—H21 | 0.9300 |
C11'—H11' | 0.9300 | C22—C23 | 1.379 (8) |
C12'—C13' | 1.355 (10) | C22—H22 | 0.9300 |
C12'—H12' | 0.9300 | C23—C24 | 1.368 (8) |
C13'—C14' | 1.382 (9) | C23—H23 | 0.9300 |
C13'—H13' | 0.9300 | C24—C25 | 1.364 (7) |
C14'—C15' | 1.379 (8) | C24—H24 | 0.9300 |
C14'—H14' | 0.9300 | C51'—C56' | 1.355 (8) |
C15'—C3' | 1.525 (7) | C51'—C52' | 1.399 (8) |
C3'—O4' | 1.395 (6) | C13—C12 | 1.364 (9) |
C3'—C25' | 1.523 (7) | C13—C14 | 1.402 (8) |
N2'—C25' | 1.340 (7) | C13—H13 | 0.9300 |
N2'—C21' | 1.349 (7) | C46'—C41' | 1.391 (9) |
C21'—C22' | 1.367 (9) | C46'—C45' | 1.404 (10) |
C21'—H21' | 0.9300 | C46'—H46' | 0.9300 |
C22'—C23' | 1.377 (10) | C31'—C32' | 1.380 (8) |
C22'—H22' | 0.9300 | C44'—C45' | 1.346 (12) |
C23'—C24' | 1.372 (9) | C44'—C43' | 1.364 (12) |
C23'—H23' | 0.9300 | C44'—H44' | 0.9300 |
C24'—C25' | 1.383 (8) | C35'—C34' | 1.355 (10) |
C24'—H24' | 0.9300 | C35'—H35' | 0.9300 |
O4'—H4O' | 0.8200 | C14—H14 | 0.9300 |
P1'—C41' | 1.829 (6) | C12—C11 | 1.371 (8) |
P1'—C31' | 1.836 (6) | C12—H12 | 0.9300 |
P1'—C51' | 1.837 (6) | C55—H55 | 0.9300 |
P1—C51 | 1.822 (5) | C11—H11 | 0.9300 |
P1—C31 | 1.828 (5) | C53'—C54' | 1.343 (11) |
P1—C41 | 1.830 (5) | C53'—C52' | 1.379 (9) |
C31—C36 | 1.382 (8) | C53'—H53' | 0.9300 |
C31—C32 | 1.397 (8) | C43'—H43' | 0.9300 |
C32—C33 | 1.376 (8) | C32'—C33' | 1.394 (10) |
C32—H32 | 0.9300 | C32'—H32' | 0.9300 |
C33—C34 | 1.373 (9) | C52'—H52' | 0.9300 |
C33—H33 | 0.9300 | C34'—C33' | 1.354 (11) |
C34—C35 | 1.381 (10) | C34'—H34' | 0.9300 |
C34—H34 | 0.9300 | C54'—C55' | 1.353 (10) |
C35—C36 | 1.367 (9) | C54'—H54' | 0.9300 |
C35—H35 | 0.9300 | C55'—C56' | 1.388 (9) |
C36—H36 | 0.9300 | C55'—H55' | 0.9300 |
C41—C46 | 1.378 (8) | C56'—H56' | 0.9300 |
C41—C42 | 1.386 (8) | C33'—H33' | 0.9300 |
C42—C43 | 1.388 (9) | C45'—H45' | 0.9300 |
C42—H42 | 0.9300 | C4A—H4AA | 0.9600 |
C43—C44 | 1.383 (11) | C4A—H4AB | 0.9600 |
C43—H43 | 0.9300 | C4A—H4AC | 0.9600 |
C44—C45 | 1.342 (12) | C5—H5A | 0.9600 |
C44—H44 | 0.9300 | C5—H5B | 0.9600 |
C45—C46 | 1.377 (9) | C5—H5C | 0.9600 |
C45—H45 | 0.9300 | C4—H4A | 0.9600 |
C46—H46 | 0.9300 | C4—H4B | 0.9600 |
C51—C56 | 1.399 (8) | C4—H4C | 0.9600 |
C51—C52 | 1.401 (8) | ||
C1—Re1—C2 | 89.6 (2) | C52—C51—P1 | 121.2 (4) |
C1—Re1—O3 | 101.30 (19) | C53—C52—C51 | 122.2 (6) |
C2—Re1—O3 | 167.52 (18) | C53—C52—H52 | 118.9 |
C1—Re1—N2 | 94.8 (2) | C51—C52—H52 | 118.9 |
C2—Re1—N2 | 98.55 (19) | C54—C53—C52 | 119.3 (6) |
O3—Re1—N2 | 74.66 (14) | C54—C53—H53 | 120.4 |
C1—Re1—N1 | 174.8 (2) | C52—C53—H53 | 120.4 |
C2—Re1—N1 | 94.1 (2) | C53—C54—C55 | 120.3 (6) |
O3—Re1—N1 | 74.67 (14) | C53—C54—H54 | 119.8 |
N2—Re1—N1 | 81.04 (15) | C55—C54—H54 | 119.8 |
C1—Re1—P1 | 90.23 (17) | C55—C56—C51 | 122.2 (6) |
C2—Re1—P1 | 93.37 (16) | C55—C56—H56 | 118.9 |
O3—Re1—P1 | 92.69 (10) | C51—C56—H56 | 118.9 |
N2—Re1—P1 | 167.07 (11) | C43'—C42'—C41' | 119.8 (7) |
N1—Re1—P1 | 93.18 (11) | C43'—C42'—H42' | 120.1 |
C3—O3—Re1 | 104.6 (3) | C41'—C42'—H42' | 120.1 |
C11—N1—C15 | 118.9 (4) | O5—S1—C4A | 117.1 (7) |
C11—N1—Re1 | 128.6 (4) | O5—S1—C4 | 120.5 (9) |
C15—N1—Re1 | 112.5 (3) | C4A—S1—C4 | 121.7 (10) |
C21—N2—C25 | 118.6 (5) | O5—S1—C5 | 103.1 (6) |
C21—N2—Re1 | 128.6 (4) | C4A—S1—C5 | 88.1 (9) |
C25—N2—Re1 | 112.8 (3) | C4—S1—C5 | 87.2 (11) |
C2'—Re1'—C1' | 86.3 (2) | C35'—C36'—C31' | 120.0 (6) |
C2'—Re1'—O3' | 166.67 (19) | C35'—C36'—H36' | 120.0 |
C1'—Re1'—O3' | 104.62 (19) | C31'—C36'—H36' | 120.0 |
C2'—Re1'—N2' | 97.2 (2) | C3—O4—H4O | 109.5 |
C1'—Re1'—N2' | 93.3 (2) | O2—C2—Re1 | 175.9 (5) |
O3'—Re1'—N2' | 74.81 (14) | N1—C15—C14 | 122.5 (5) |
C2'—Re1'—N1' | 94.0 (2) | N1—C15—C3 | 112.2 (4) |
C1'—Re1'—N1' | 174.4 (2) | C14—C15—C3 | 125.2 (5) |
O3'—Re1'—N1' | 74.41 (14) | O4—C3—O3 | 114.2 (4) |
N2'—Re1'—N1' | 81.11 (16) | O4—C3—C15 | 108.4 (4) |
C2'—Re1'—P1' | 93.66 (18) | O3—C3—C15 | 107.9 (4) |
C1'—Re1'—P1' | 89.33 (18) | O4—C3—C25 | 112.8 (4) |
O3'—Re1'—P1' | 94.14 (9) | O3—C3—C25 | 107.0 (4) |
N2'—Re1'—P1' | 168.94 (12) | C15—C3—C25 | 106.2 (4) |
N1'—Re1'—P1' | 96.24 (12) | N2—C21—C22 | 121.7 (5) |
O2'—C2'—Re1' | 175.7 (5) | N2—C21—H21 | 119.2 |
O1'—C1'—Re1' | 175.3 (5) | C22—C21—H21 | 119.2 |
C3'—O3'—Re1' | 104.4 (3) | C21—C22—C23 | 119.4 (5) |
C11'—N1'—C15' | 119.5 (5) | C21—C22—H22 | 120.3 |
C11'—N1'—Re1' | 128.3 (4) | C23—C22—H22 | 120.3 |
C15'—N1'—Re1' | 112.2 (3) | C24—C23—C22 | 118.4 (5) |
N1'—C11'—C12' | 121.6 (6) | C24—C23—H23 | 120.8 |
N1'—C11'—H11' | 119.2 | C22—C23—H23 | 120.8 |
C12'—C11'—H11' | 119.2 | C25—C24—C23 | 120.3 (5) |
C13'—C12'—C11' | 119.3 (6) | C25—C24—H24 | 119.8 |
C13'—C12'—H12' | 120.4 | C23—C24—H24 | 119.8 |
C11'—C12'—H12' | 120.4 | N2—C25—C24 | 121.7 (5) |
C12'—C13'—C14' | 119.8 (6) | N2—C25—C3 | 112.4 (4) |
C12'—C13'—H13' | 120.1 | C24—C25—C3 | 125.9 (5) |
C14'—C13'—H13' | 120.1 | C56'—C51'—C52' | 117.5 (6) |
C15'—C14'—C13' | 118.7 (6) | C56'—C51'—P1' | 121.4 (5) |
C15'—C14'—H14' | 120.7 | C52'—C51'—P1' | 121.1 (5) |
C13'—C14'—H14' | 120.7 | C12—C13—C14 | 120.2 (5) |
N1'—C15'—C14' | 121.1 (5) | C12—C13—H13 | 119.9 |
N1'—C15'—C3' | 112.1 (4) | C14—C13—H13 | 119.9 |
C14'—C15'—C3' | 126.8 (5) | C41'—C46'—C45' | 119.9 (8) |
O3'—C3'—O4' | 114.4 (4) | C41'—C46'—H46' | 120.0 |
O3'—C3'—C25' | 107.6 (4) | C45'—C46'—H46' | 120.0 |
O4'—C3'—C25' | 113.1 (4) | C32'—C31'—C36' | 119.3 (6) |
O3'—C3'—C15' | 108.3 (4) | C32'—C31'—P1' | 121.3 (5) |
O4'—C3'—C15' | 107.4 (4) | C36'—C31'—P1' | 119.0 (4) |
C25'—C3'—C15' | 105.6 (4) | C45'—C44'—C43' | 120.8 (8) |
C25'—N2'—C21' | 118.7 (5) | C45'—C44'—H44' | 119.6 |
C25'—N2'—Re1' | 112.9 (3) | C43'—C44'—H44' | 119.6 |
C21'—N2'—Re1' | 128.3 (4) | C34'—C35'—C36' | 120.5 (7) |
N2'—C21'—C22' | 122.3 (6) | C34'—C35'—H35' | 119.7 |
N2'—C21'—H21' | 118.8 | C36'—C35'—H35' | 119.7 |
C22'—C21'—H21' | 118.8 | C15—C14—C13 | 117.2 (6) |
C21'—C22'—C23' | 118.7 (6) | C15—C14—H14 | 121.4 |
C21'—C22'—H22' | 120.7 | C13—C14—H14 | 121.4 |
C23'—C22'—H22' | 120.7 | C13—C12—C11 | 118.9 (5) |
C24'—C23'—C22' | 119.6 (6) | C13—C12—H12 | 120.6 |
C24'—C23'—H23' | 120.2 | C11—C12—H12 | 120.6 |
C22'—C23'—H23' | 120.2 | C56—C55—C54 | 119.6 (6) |
C23'—C24'—C25' | 119.1 (6) | C56—C55—H55 | 120.2 |
C23'—C24'—H24' | 120.5 | C54—C55—H55 | 120.2 |
C25'—C24'—H24' | 120.5 | N1—C11—C12 | 122.2 (6) |
N2'—C25'—C24' | 121.5 (5) | N1—C11—H11 | 118.9 |
N2'—C25'—C3' | 112.3 (4) | C12—C11—H11 | 118.9 |
C24'—C25'—C3' | 126.2 (5) | C42'—C41'—C46' | 118.7 (6) |
C3'—O4'—H4O' | 109.5 | C42'—C41'—P1' | 124.2 (5) |
C41'—P1'—C31' | 104.9 (3) | C46'—C41'—P1' | 117.1 (5) |
C41'—P1'—C51' | 99.0 (3) | C54'—C53'—C52' | 121.2 (7) |
C31'—P1'—C51' | 103.2 (3) | C54'—C53'—H53' | 119.4 |
C41'—P1'—Re1' | 117.26 (19) | C52'—C53'—H53' | 119.4 |
C31'—P1'—Re1' | 114.25 (19) | C44'—C43'—C42' | 120.5 (8) |
C51'—P1'—Re1' | 116.20 (19) | C44'—C43'—H43' | 119.8 |
C51—P1—C31 | 102.1 (2) | C42'—C43'—H43' | 119.8 |
C51—P1—C41 | 103.9 (3) | C31'—C32'—C33' | 119.2 (7) |
C31—P1—C41 | 102.0 (3) | C31'—C32'—H32' | 120.4 |
C51—P1—Re1 | 119.82 (19) | C33'—C32'—H32' | 120.4 |
C31—P1—Re1 | 114.19 (18) | C53'—C52'—C51' | 120.0 (7) |
C41—P1—Re1 | 112.79 (18) | C53'—C52'—H52' | 120.0 |
C36—C31—C32 | 117.3 (5) | C51'—C52'—H52' | 120.0 |
C36—C31—P1 | 123.0 (4) | C33'—C34'—C35' | 120.2 (7) |
C32—C31—P1 | 119.7 (4) | C33'—C34'—H34' | 119.9 |
C33—C32—C31 | 121.3 (6) | C35'—C34'—H34' | 119.9 |
C33—C32—H32 | 119.4 | C53'—C54'—C55' | 119.6 (7) |
C31—C32—H32 | 119.4 | C53'—C54'—H54' | 120.2 |
C34—C33—C32 | 119.9 (6) | C55'—C54'—H54' | 120.2 |
C34—C33—H33 | 120.1 | C54'—C55'—C56' | 120.2 (7) |
C32—C33—H33 | 120.1 | C54'—C55'—H55' | 119.9 |
C33—C34—C35 | 119.7 (6) | C56'—C55'—H55' | 119.9 |
C33—C34—H34 | 120.1 | C51'—C56'—C55' | 121.4 (7) |
C35—C34—H34 | 120.1 | C51'—C56'—H56' | 119.3 |
C36—C35—C34 | 120.0 (7) | C55'—C56'—H56' | 119.3 |
C36—C35—H35 | 120.0 | C34'—C33'—C32' | 120.8 (8) |
C34—C35—H35 | 120.0 | C34'—C33'—H33' | 119.6 |
C35—C36—C31 | 121.7 (6) | C32'—C33'—H33' | 119.6 |
C35—C36—H36 | 119.2 | C44'—C45'—C46' | 120.2 (8) |
C31—C36—H36 | 119.2 | C44'—C45'—H45' | 119.9 |
C46—C41—C42 | 118.5 (5) | C46'—C45'—H45' | 119.9 |
C46—C41—P1 | 123.6 (5) | O1—C1—Re1 | 179.6 (5) |
C42—C41—P1 | 117.4 (4) | S1—C4A—H4AA | 109.5 |
C41—C42—C43 | 119.9 (7) | S1—C4A—H4AB | 109.5 |
C41—C42—H42 | 120.1 | H4AA—C4A—H4AB | 109.5 |
C43—C42—H42 | 120.1 | S1—C4A—H4AC | 109.5 |
C44—C43—C42 | 120.7 (7) | H4AA—C4A—H4AC | 109.5 |
C44—C43—H43 | 119.7 | H4AB—C4A—H4AC | 109.5 |
C42—C43—H43 | 119.7 | S1—C5—H5A | 109.5 |
C45—C44—C43 | 118.6 (7) | S1—C5—H5B | 109.5 |
C45—C44—H44 | 120.7 | H5A—C5—H5B | 109.5 |
C43—C44—H44 | 120.7 | S1—C5—H5C | 109.5 |
C44—C45—C46 | 122.0 (8) | H5A—C5—H5C | 109.5 |
C44—C45—H45 | 119.0 | H5B—C5—H5C | 109.5 |
C46—C45—H45 | 119.0 | S1—C4—H4A | 109.5 |
C45—C46—C41 | 120.3 (7) | S1—C4—H4B | 109.5 |
C45—C46—H46 | 119.9 | H4A—C4—H4B | 109.5 |
C41—C46—H46 | 119.9 | S1—C4—H4C | 109.5 |
C56—C51—C52 | 116.4 (5) | H4A—C4—H4C | 109.5 |
C56—C51—P1 | 122.4 (4) | H4B—C4—H4C | 109.5 |
C1—Re1—O3—C3 | −135.0 (3) | C41—P1—C31—C32 | 147.6 (4) |
C2—Re1—O3—C3 | 15.2 (9) | Re1—P1—C31—C32 | 25.6 (5) |
N2—Re1—O3—C3 | −43.1 (3) | C36—C31—C32—C33 | 0.2 (8) |
N1—Re1—O3—C3 | 41.6 (3) | P1—C31—C32—C33 | −177.9 (4) |
P1—Re1—O3—C3 | 134.2 (3) | C31—C32—C33—C34 | 0.8 (9) |
C2—Re1—N1—C11 | −27.9 (5) | C32—C33—C34—C35 | −1.2 (10) |
O3—Re1—N1—C11 | 157.6 (5) | C33—C34—C35—C36 | 0.6 (11) |
N2—Re1—N1—C11 | −125.9 (4) | C34—C35—C36—C31 | 0.5 (11) |
P1—Re1—N1—C11 | 65.7 (4) | C32—C31—C36—C35 | −0.9 (9) |
C2—Re1—N1—C15 | 154.6 (4) | P1—C31—C36—C35 | 177.2 (5) |
O3—Re1—N1—C15 | −19.8 (3) | C51—P1—C41—C46 | 29.2 (6) |
N2—Re1—N1—C15 | 56.6 (3) | C31—P1—C41—C46 | 135.1 (5) |
P1—Re1—N1—C15 | −111.8 (3) | Re1—P1—C41—C46 | −102.0 (5) |
C1—Re1—N2—C21 | −56.5 (4) | C51—P1—C41—C42 | −158.7 (4) |
C2—Re1—N2—C21 | 33.8 (5) | C31—P1—C41—C42 | −52.9 (5) |
O3—Re1—N2—C21 | −156.9 (4) | Re1—P1—C41—C42 | 70.0 (5) |
N1—Re1—N2—C21 | 126.6 (4) | C46—C41—C42—C43 | 0.4 (9) |
P1—Re1—N2—C21 | −169.2 (4) | P1—C41—C42—C43 | −172.1 (5) |
C1—Re1—N2—C25 | 122.2 (3) | C41—C42—C43—C44 | −0.5 (11) |
C2—Re1—N2—C25 | −147.5 (3) | C42—C43—C44—C45 | 1.5 (12) |
O3—Re1—N2—C25 | 21.8 (3) | C43—C44—C45—C46 | −2.5 (13) |
N1—Re1—N2—C25 | −54.6 (3) | C44—C45—C46—C41 | 2.5 (12) |
P1—Re1—N2—C25 | 9.5 (7) | C42—C41—C46—C45 | −1.3 (10) |
C2'—Re1'—O3'—C3' | 12.2 (10) | P1—C41—C46—C45 | 170.6 (6) |
C1'—Re1'—O3'—C3' | −131.7 (3) | C31—P1—C51—C56 | −59.1 (5) |
N2'—Re1'—O3'—C3' | −42.3 (3) | C41—P1—C51—C56 | 46.6 (5) |
N1'—Re1'—O3'—C3' | 42.5 (3) | Re1—P1—C51—C56 | 173.6 (4) |
P1'—Re1'—O3'—C3' | 137.9 (3) | C31—P1—C51—C52 | 118.9 (5) |
C2'—Re1'—N1'—C11' | −27.3 (5) | C41—P1—C51—C52 | −135.4 (5) |
O3'—Re1'—N1'—C11' | 159.4 (5) | Re1—P1—C51—C52 | −8.4 (5) |
N2'—Re1'—N1'—C11' | −124.0 (5) | C56—C51—C52—C53 | −1.0 (9) |
P1'—Re1'—N1'—C11' | 66.8 (5) | P1—C51—C52—C53 | −179.1 (5) |
C2'—Re1'—N1'—C15' | 151.7 (4) | C51—C52—C53—C54 | 0.9 (10) |
O3'—Re1'—N1'—C15' | −21.6 (3) | C52—C53—C54—C55 | 0.2 (10) |
N2'—Re1'—N1'—C15' | 55.0 (4) | C52—C51—C56—C55 | −0.1 (9) |
P1'—Re1'—N1'—C15' | −114.1 (4) | P1—C51—C56—C55 | 178.0 (5) |
C15'—N1'—C11'—C12' | 2.2 (9) | C11—N1—C15—C14 | −0.2 (8) |
Re1'—N1'—C11'—C12' | −178.8 (5) | Re1—N1—C15—C14 | 177.5 (4) |
N1'—C11'—C12'—C13' | −0.7 (10) | C11—N1—C15—C3 | 177.3 (4) |
C11'—C12'—C13'—C14' | −1.2 (11) | Re1—N1—C15—C3 | −5.0 (5) |
C12'—C13'—C14'—C15' | 1.5 (11) | Re1—O3—C3—O4 | −177.7 (3) |
C11'—N1'—C15'—C14' | −1.9 (8) | Re1—O3—C3—C15 | −57.1 (4) |
Re1'—N1'—C15'—C14' | 179.0 (4) | Re1—O3—C3—C25 | 56.7 (4) |
C11'—N1'—C15'—C3' | 176.5 (5) | N1—C15—C3—O4 | 166.2 (4) |
Re1'—N1'—C15'—C3' | −2.7 (5) | C14—C15—C3—O4 | −16.4 (7) |
C13'—C14'—C15'—N1' | 0.0 (9) | N1—C15—C3—O3 | 42.1 (6) |
C13'—C14'—C15'—C3' | −178.0 (6) | C14—C15—C3—O3 | −140.5 (5) |
Re1'—O3'—C3'—O4' | −177.1 (3) | N1—C15—C3—C25 | −72.3 (5) |
Re1'—O3'—C3'—C25' | 56.4 (4) | C14—C15—C3—C25 | 105.1 (6) |
Re1'—O3'—C3'—C15' | −57.4 (4) | C25—N2—C21—C22 | 0.4 (8) |
N1'—C15'—C3'—O3' | 40.7 (6) | Re1—N2—C21—C22 | 179.1 (4) |
C14'—C15'—C3'—O3' | −141.1 (5) | N2—C21—C22—C23 | −0.5 (9) |
N1'—C15'—C3'—O4' | 164.7 (4) | C21—C22—C23—C24 | 0.7 (9) |
C14'—C15'—C3'—O4' | −17.1 (7) | C22—C23—C24—C25 | −0.9 (9) |
N1'—C15'—C3'—C25' | −74.4 (5) | C21—N2—C25—C24 | −0.5 (7) |
C14'—C15'—C3'—C25' | 103.9 (6) | Re1—N2—C25—C24 | −179.4 (4) |
C2'—Re1'—N2'—C25' | −148.0 (4) | C21—N2—C25—C3 | −178.6 (4) |
C1'—Re1'—N2'—C25' | 125.3 (4) | Re1—N2—C25—C3 | 2.5 (5) |
O3'—Re1'—N2'—C25' | 21.1 (3) | C23—C24—C25—N2 | 0.8 (8) |
N1'—Re1'—N2'—C25' | −55.1 (3) | C23—C24—C25—C3 | 178.6 (5) |
P1'—Re1'—N2'—C25' | 21.8 (9) | O4—C3—C25—N2 | −166.6 (4) |
C2'—Re1'—N2'—C21' | 34.9 (5) | O3—C3—C25—N2 | −40.2 (5) |
C1'—Re1'—N2'—C21' | −51.8 (5) | C15—C3—C25—N2 | 74.8 (5) |
O3'—Re1'—N2'—C21' | −156.0 (5) | O4—C3—C25—C24 | 15.4 (7) |
N1'—Re1'—N2'—C21' | 127.8 (5) | O3—C3—C25—C24 | 141.8 (5) |
P1'—Re1'—N2'—C21' | −155.3 (5) | C15—C3—C25—C24 | −103.2 (6) |
C25'—N2'—C21'—C22' | −0.9 (8) | C41'—P1'—C51'—C56' | 145.0 (6) |
Re1'—N2'—C21'—C22' | 176.1 (5) | C31'—P1'—C51'—C56' | −107.3 (6) |
N2'—C21'—C22'—C23' | 0.4 (10) | Re1'—P1'—C51'—C56' | 18.6 (6) |
C21'—C22'—C23'—C24' | 1.1 (11) | C41'—P1'—C51'—C52' | −34.2 (6) |
C22'—C23'—C24'—C25' | −2.1 (10) | C31'—P1'—C51'—C52' | 73.5 (6) |
C21'—N2'—C25'—C24' | −0.1 (8) | Re1'—P1'—C51'—C52' | −160.7 (5) |
Re1'—N2'—C25'—C24' | −177.5 (4) | C35'—C36'—C31'—C32' | −1.3 (9) |
C21'—N2'—C25'—C3' | −179.4 (5) | C35'—C36'—C31'—P1' | −174.2 (5) |
Re1'—N2'—C25'—C3' | 3.1 (5) | C41'—P1'—C31'—C32' | 121.1 (6) |
C23'—C24'—C25'—N2' | 1.6 (9) | C51'—P1'—C31'—C32' | 17.9 (6) |
C23'—C24'—C25'—C3' | −179.2 (6) | Re1'—P1'—C31'—C32' | −109.2 (6) |
O3'—C3'—C25'—N2' | −40.6 (5) | C41'—P1'—C31'—C36' | −66.1 (5) |
O4'—C3'—C25'—N2' | −167.9 (4) | C51'—P1'—C31'—C36' | −169.3 (5) |
C15'—C3'—C25'—N2' | 74.9 (5) | Re1'—P1'—C31'—C36' | 63.7 (5) |
O3'—C3'—C25'—C24' | 140.1 (5) | C31'—C36'—C35'—C34' | 0.9 (10) |
O4'—C3'—C25'—C24' | 12.8 (7) | N1—C15—C14—C13 | −0.7 (9) |
C15'—C3'—C25'—C24' | −104.4 (6) | C3—C15—C14—C13 | −177.8 (5) |
C2'—Re1'—P1'—C41' | 88.4 (3) | C12—C13—C14—C15 | 1.0 (9) |
C1'—Re1'—P1'—C41' | 174.6 (3) | C14—C13—C12—C11 | −0.6 (10) |
O3'—Re1'—P1'—C41' | −80.8 (2) | C51—C56—C55—C54 | 1.2 (9) |
N2'—Re1'—P1'—C41' | −81.5 (7) | C53—C54—C55—C56 | −1.2 (10) |
N1'—Re1'—P1'—C41' | −6.1 (3) | C15—N1—C11—C12 | 0.7 (8) |
C2'—Re1'—P1'—C31' | −34.9 (3) | Re1—N1—C11—C12 | −176.6 (4) |
C1'—Re1'—P1'—C31' | 51.3 (3) | C13—C12—C11—N1 | −0.3 (9) |
O3'—Re1'—P1'—C31' | 155.9 (2) | C43'—C42'—C41'—C46' | −0.8 (10) |
N2'—Re1'—P1'—C31' | 155.2 (6) | C43'—C42'—C41'—P1' | −177.6 (5) |
N1'—Re1'—P1'—C31' | −129.3 (2) | C45'—C46'—C41'—C42' | 1.0 (10) |
C2'—Re1'—P1'—C51' | −155.0 (3) | C45'—C46'—C41'—P1' | 178.1 (6) |
C1'—Re1'—P1'—C51' | −68.8 (3) | C31'—P1'—C41'—C42' | −4.7 (6) |
O3'—Re1'—P1'—C51' | 35.9 (2) | C51'—P1'—C41'—C42' | 101.6 (6) |
N2'—Re1'—P1'—C51' | 35.2 (7) | Re1'—P1'—C41'—C42' | −132.7 (5) |
N1'—Re1'—P1'—C51' | 110.6 (2) | C31'—P1'—C41'—C46' | 178.4 (5) |
C1—Re1—P1—C51 | 53.9 (3) | C51'—P1'—C41'—C46' | −75.3 (5) |
C2—Re1—P1—C51 | −35.7 (3) | Re1'—P1'—C41'—C46' | 50.5 (5) |
O3—Re1—P1—C51 | 155.2 (2) | C45'—C44'—C43'—C42' | −0.6 (14) |
N2—Re1—P1—C51 | 167.1 (5) | C41'—C42'—C43'—C44' | 0.6 (12) |
N1—Re1—P1—C51 | −130.0 (2) | C36'—C31'—C32'—C33' | 1.2 (12) |
C1—Re1—P1—C31 | −67.6 (3) | P1'—C31'—C32'—C33' | 173.9 (7) |
C2—Re1—P1—C31 | −157.2 (3) | C54'—C53'—C52'—C51' | −0.7 (14) |
O3—Re1—P1—C31 | 33.7 (2) | C56'—C51'—C52'—C53' | 0.5 (11) |
N2—Re1—P1—C31 | 45.6 (5) | P1'—C51'—C52'—C53' | 179.8 (6) |
N1—Re1—P1—C31 | 108.5 (2) | C36'—C35'—C34'—C33' | −0.3 (13) |
C1—Re1—P1—C41 | 176.6 (3) | C52'—C53'—C54'—C55' | 0.9 (14) |
C2—Re1—P1—C41 | 87.0 (3) | C53'—C54'—C55'—C56' | −0.9 (13) |
O3—Re1—P1—C41 | −82.1 (2) | C52'—C51'—C56'—C55' | −0.5 (11) |
N2—Re1—P1—C41 | −70.2 (5) | P1'—C51'—C56'—C55' | −179.8 (6) |
N1—Re1—P1—C41 | −7.3 (2) | C54'—C55'—C56'—C51' | 0.7 (12) |
C51—P1—C31—C36 | 76.7 (5) | C35'—C34'—C33'—C32' | 0.1 (16) |
C41—P1—C31—C36 | −30.5 (5) | C31'—C32'—C33'—C34' | −0.6 (15) |
Re1—P1—C31—C36 | −152.5 (4) | C43'—C44'—C45'—C46' | 0.8 (14) |
C51—P1—C31—C32 | −105.2 (5) | C41'—C46'—C45'—C44' | −1.1 (12) |
D—H···A | D—H | H···A | D···A | D—H···A |
O4′—H4O′···O3 | 0.82 | 1.86 | 2.683 (5) | 175 |
O4—H4O···O3′ | 0.82 | 1.87 | 2.679 (5) | 167 |
C22′—H22′···O5i | 0.93 | 2.44 | 3.256 (9) | 146 |
C36—H36···O5ii | 0.93 | 2.40 | 3.237 (8) | 151 |
C43—H43···O1iii | 0.93 | 2.57 | 3.365 (8) | 144 |
C43′—H43′···O5iv | 0.93 | 2.36 | 3.286 (10) | 173 |
Symmetry codes: (i) x, −y+1/2, z−1/2; (ii) −x+1, −y+1, −z+2; (iii) x, −y+1/2, z+1/2; (iv) −x+2, −y+1, −z+2. |
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